N-[3-fluoro-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-[1-(4-methylphenyl)ethenyl]butane-1,4-diamine

C26H28FN5 — CID 143090568

About N-[3-fluoro-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-[1-(4-methylphenyl)ethenyl]butane-1,4-diamine

N-[3-fluoro-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-[1-(4-methylphenyl)ethenyl]butane-1,4-diamine (PubChem CID 143090568) has the molecular formula C26H28FN5 and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[3-fluoro-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-[1-(4-methylphenyl)ethenyl]butane-1,4-diamine.

Molecular Properties

• Compound Name: N-[3-fluoro-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-[1-(4-methylphenyl)ethenyl]butane-1,4-diamine
• PubChem CID: 143090568
• Molecular Formula: C26H28FN5
• Molecular Weight: 429.54 g/mol
• Exact Mass: 429.23
• IUPAC Name: N-[3-fluoro-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-[1-(4-methylphenyl)ethenyl]butane-1,4-diamine
• SMILES: C=C(NCCCCNc1cc(-c2ccccc2C)nc2c(F)cnn12)c1ccc(C)cc1
• InChI: InChI=1S/C26H28FN5/c1-18-10-12-21(13-11-18)20(3)28-14-6-7-15-29-25-16-24(22-9-5-4-8-19(22)2)31-26-23(27)17-30-32(25)26/h4-5,8-13,16-17,28-29H,3,6-7,14-15H2,1-2H3
• InChIKey: IKQREGYQUDNQSF-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 54.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.54
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-[1-(4-methylphenyl)ethenyl]butane-1,4-diamine?

The IUPAC name of N-[3-fluoro-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-[1-(4-methylphenyl)ethenyl]butane-1,4-diamine (CID 143090568) is N-[3-fluoro-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-[1-(4-methylphenyl)ethenyl]butane-1,4-diamine.

What is the SMILES notation for N-[3-fluoro-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-[1-(4-methylphenyl)ethenyl]butane-1,4-diamine?

The canonical SMILES for N-[3-fluoro-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-[1-(4-methylphenyl)ethenyl]butane-1,4-diamine is C=C(NCCCCNc1cc(-c2ccccc2C)nc2c(F)cnn12)c1ccc(C)cc1.

What is the InChIKey of N-[3-fluoro-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-[1-(4-methylphenyl)ethenyl]butane-1,4-diamine?

The InChIKey is IKQREGYQUDNQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5/c1-18-10-12-21(13-11-18)20(3)28-14-6-7-15-29-25-16-24(22-9-5-4-8-19(22)2)31-26-23(27)17-30-32(25)26/h4-5,8-13,16-17,28-29H,3,6-7,14-15H2,1-2H3.

What are the key properties of N-[3-fluoro-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-[1-(4-methylphenyl)ethenyl]butane-1,4-diamine?

N-[3-fluoro-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-[1-(4-methylphenyl)ethenyl]butane-1,4-diamine has a molecular weight of 429.54 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-[1-(4-methylphenyl)ethenyl]butane-1,4-diamine is sourced from PubChem (CID 143090568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).